[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate

C19H19NO4S — CID 8735820

IUPAC[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccccc1C(C)=O
InChIInChI=1S/C19H19NO4S/c1-12(21)14-8-4-6-10-16(14)20-18(22)13(2)24-19(23)15-9-5-7-11-17(15)25-3/h4-11,13H,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyKSGPVXNMAHPKCT-CYBMUJFWSA-N
MW357.43 g/mol
LogP3.80
Rot. Bonds6

About [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate (PubChem CID 8735820) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
PubChem CID8735820
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccccc1C(C)=O
InChIInChI=1S/C19H19NO4S/c1-12(21)14-8-4-6-10-16(14)20-18(22)13(2)24-19(23)15-9-5-7-11-17(15)25-3/h4-11,13H,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyKSGPVXNMAHPKCT-CYBMUJFWSA-N
XLogP3.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977630
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526512
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526457
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
methyl 2-(2-acetyloxypropanoylamino)benzoate
CID 23255845
[(2S)-1-(2-carbamoylanilino)-1-oxopropan-2-yl] acetate
CID 11075874
methyl 2-[[(2S)-2-acetyloxypropanoyl]amino]benzoate
CID 129389746

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate (CID 8735820) is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccccc1C(C)=O.
What is the InChIKey of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The InChIKey is KSGPVXNMAHPKCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-12(21)14-8-4-6-10-16(14)20-18(22)13(2)24-19(23)15-9-5-7-11-17(15)25-3/h4-11,13H,1-3H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate has a molecular weight of 357.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8735820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).